1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone

C26H27N5O — CID 167544562

IUPAC1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c1
InChIInChI=1S/C26H27N5O/c1-17-12-27-13-18(2)31(17)24-9-7-20(8-10-24)23-14-28-26-25(15-29-30(26)16-23)22-6-4-5-21(11-22)19(3)32/h4-11,14-18,27H,12-13H2,1-3H3/t17-,18+
InChIKeyBPTMSOWRAWSIMR-HDICACEKSA-N
MW425.54 g/mol
LogP4.45
Rot. Bonds4

About 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone

1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone (PubChem CID 167544562) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
PubChem CID167544562
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c1
InChIInChI=1S/C26H27N5O/c1-17-12-27-13-18(2)31(17)24-9-7-20(8-10-24)23-14-28-26-25(15-29-30(26)16-23)22-6-4-5-21(11-22)19(3)32/h4-11,14-18,27H,12-13H2,1-3H3/t17-,18+
InChIKeyBPTMSOWRAWSIMR-HDICACEKSA-N
XLogP4.45
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone (CID 167544562) is 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c1.
What is the InChIKey of 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone?
The InChIKey is BPTMSOWRAWSIMR-HDICACEKSA-N. The full InChI is InChI=1S/C26H27N5O/c1-17-12-27-13-18(2)31(17)24-9-7-20(8-10-24)23-14-28-26-25(15-29-30(26)16-23)22-6-4-5-21(11-22)19(3)32/h4-11,14-18,27H,12-13H2,1-3H3/t17-,18+.
What are the key properties of 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone?
1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone has a molecular weight of 425.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 167544562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).